Compound Detail

CHEMBL164624

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Cc1nc(O)c2c(Sc3ccnnc3)c(C)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL164624
Phase	Preclinical
Structure Type	MOL
InChI Key	QAWFAVXHJJBIED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.3

MW (Da)

2.89

ALogP

HBA

HBD

71.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.06

IC50 2 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	7.06	6.99	87.0	2
Thymidylate synthase CHEMBL6137	Ki	6.22	6.09	600.0	2
L1210 CHEMBL386	IC50	5.1	5.1	8000.0	1
CCRF-CEM CHEMBL382	IC50	4.98	4.98	10500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	87.0	nM	7.06	Inhibition of human Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	120.0	nM	6.92	Inhibition of human Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	600.0	nM	6.22	Inhibition of purified Escherichia coli Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	1100.0	nM	5.96	Inhibition of purified Escherichia coli Thymidylate synthase	8459400
L1210	IC50	=	8000.0	nM	5.1	Inhibition of mouse L1210 (murine leukemia) cell growth measured using a modific...	8459400
CCRF-CEM	IC50	=	10500.0	nM	4.98	Inhibition of human lymphoblastic leukemia (CCRF-CEM) cell growth measured using...	8459400

PubMed	DOI	Target Context	# Activities
8459400	10.1021/jm00058a010	Thymidylate synthase	4
8459400	10.1021/jm00058a010	L1210	2
8459400	10.1021/jm00058a010	CCRF-CEM	1
8459400	10.1021/jm00058a010	GC3/MTK-	1
8459400	10.1021/jm00058a010	No relevant target	1

Data from ChEMBL 36 via Core Engine